1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine

C20H24N6O2S — CID 91434396

IUPAC1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine
SMILESCC(N)CN(CC(Cc1ccccc1)C1=COCO1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C20H24N6O2S/c1-15(21)10-26(20-23-19(24-29-20)25-8-7-22-13-25)11-17(18-12-27-14-28-18)9-16-5-3-2-4-6-16/h2-8,12-13,15,17H,9-11,14,21H2,1H3
InChIKeyUYTFZSCOEWZYBH-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.58
Rot. Bonds9

About 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine

1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine (PubChem CID 91434396) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine
PubChem CID91434396
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine
SMILESCC(N)CN(CC(Cc1ccccc1)C1=COCO1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C20H24N6O2S/c1-15(21)10-26(20-23-19(24-29-20)25-8-7-22-13-25)11-17(18-12-27-14-28-18)9-16-5-3-2-4-6-16/h2-8,12-13,15,17H,9-11,14,21H2,1H3
InChIKeyUYTFZSCOEWZYBH-UHFFFAOYSA-N
XLogP2.58
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine?
The IUPAC name of 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine (CID 91434396) is 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine?
The canonical SMILES for 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine is CC(N)CN(CC(Cc1ccccc1)C1=COCO1)c1nc(-n2ccnc2)ns1.
What is the InChIKey of 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine?
The InChIKey is UYTFZSCOEWZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-15(21)10-26(20-23-19(24-29-20)25-8-7-22-13-25)11-17(18-12-27-14-28-18)9-16-5-3-2-4-6-16/h2-8,12-13,15,17H,9-11,14,21H2,1H3.
What are the key properties of 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine?
1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine has a molecular weight of 412.52 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine is sourced from PubChem (CID 91434396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).